N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine

C26H27FN4O2 — CID 71557500

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
SMILESCOc1cc(-c2noc3c2CCCC3N[C@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27FN4O2/c1-16-14-31(15-28-16)23-12-9-19(13-24(23)32-3)25-21-5-4-6-22(26(21)33-30-25)29-17(2)18-7-10-20(27)11-8-18/h7-15,17,22,29H,4-6H2,1-3H3/t17-,22?/m1/s1
InChIKeyUFTSZFHCEJSZGM-PLEWWHCXSA-N
MW446.53 g/mol
LogP5.71
Rot. Bonds6

About N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine

N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine (PubChem CID 71557500) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
PubChem CID71557500
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
SMILESCOc1cc(-c2noc3c2CCCC3N[C@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27FN4O2/c1-16-14-31(15-28-16)23-12-9-19(13-24(23)32-3)25-21-5-4-6-22(26(21)33-30-25)29-17(2)18-7-10-20(27)11-8-18/h7-15,17,22,29H,4-6H2,1-3H3/t17-,22?/m1/s1
InChIKeyUFTSZFHCEJSZGM-PLEWWHCXSA-N
XLogP5.71
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine (CID 71557500) is N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine is COc1cc(-c2noc3c2CCCC3N[C@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
The InChIKey is UFTSZFHCEJSZGM-PLEWWHCXSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-16-14-31(15-28-16)23-12-9-19(13-24(23)32-3)25-21-5-4-6-22(26(21)33-30-25)29-17(2)18-7-10-20(27)11-8-18/h7-15,17,22,29H,4-6H2,1-3H3/t17-,22?/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine?
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine has a molecular weight of 446.53 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine is sourced from PubChem (CID 71557500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).